#------------------------------------------------------------------------------
#$Date: 2019-04-18 01:25:55 +0300 (Thu, 18 Apr 2019) $
#$Revision: 214673 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/09/1550907.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1550907
loop_
_publ_author_name
'Fang, Yang'
'Sojdak, Christopher A.'
'Dey, Gangotri'
'Teat, Simon'
'Li, Mingxing'
'Cotlet, Mircea'
'Zhu, Kun'
'Liu, Wei'
'Wang, Lu'
'O'Carroll, Deirdre'
'Li, Jing'
_publ_section_title
;
 Highly Efficient and Very Robust Blue-Excitable Yellow Phosphors Built on
 Multiple-Stranded One-Dimensional Inorganic-Organic Hybrid Chains
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C9SC00970A
_journal_year                    2019
_chemical_formula_sum            'C17 H18 Cu2 I2 N6'
_chemical_formula_weight         687.25
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-01-05 deposited with the CCDC.    2019-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                76.369(2)
_cell_angle_beta                 74.522(2)
_cell_angle_gamma                66.570(2)
_cell_formula_units_Z            2
_cell_length_a                   8.3419(5)
_cell_length_b                   10.1955(6)
_cell_length_c                   13.6890(8)
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.884
_cell_measurement_theta_min      2.731
_cell_volume                     1018.40(11)
_computing_cell_refinement       'Bruker SAINT v8.38a'
_computing_data_collection       'Bruker APEX 3'
_computing_data_reduction        'Bruker SAINT v8.38a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL 2014/5'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.39
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 with PHOTONII detector'
_diffrn_measurement_method       'ω/θ shutterless scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17410
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        27.706
_diffrn_reflns_theta_max         34.915
_diffrn_reflns_theta_min         2.400
_diffrn_source                   'Advanced Light Source station 11.3.1'
_exptl_absorpt_coefficient_mu    6.440
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5 Bruker AXS Madison WI USA'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.241
_exptl_crystal_description       plate
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.002
_refine_diff_density_max         1.578
_refine_diff_density_min         -1.608
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         6790
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0291P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0809
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5275
_reflns_number_total             6790
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9sc00970a2.cif
_cod_data_source_block           yf3-124c_a
_cod_database_code               1550907
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.882
_shelx_estimated_absorpt_t_max   0.987
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cu1 Cu 0.59516(6) 0.08280(4) 0.46848(3) 0.02457(10) Uani 1 1 d . .
Cu2 Cu 0.28637(6) 0.08929(4) 0.68511(3) 0.02303(10) Uani 1 1 d . .
I1 I 0.89042(3) 0.05236(2) 0.34566(2) 0.02211(6) Uani 1 1 d . .
I2 I 0.63571(3) -0.07970(2) 0.65006(2) 0.02188(6) Uani 1 1 d . .
N1 N 0.4187(4) 0.2734(3) 0.5099(2) 0.0189(5) Uani 1 1 d . .
N2 N 0.2901(4) 0.2768(3) 0.5908(2) 0.0202(6) Uani 1 1 d . .
N3 N 0.1756(4) 0.4150(3) 0.5926(2) 0.0197(5) Uani 1 1 d . .
C1 C 0.3879(4) 0.4106(3) 0.4584(2) 0.0180(6) Uani 1 1 d . .
C2 C 0.4875(4) 0.4615(4) 0.3691(3) 0.0212(7) Uani 1 1 d . .
H2A H 0.5915 0.3980 0.3320 0.025 Uiso 1 1 calc R U
C3 C 0.4269(5) 0.6085(4) 0.3377(3) 0.0242(7) Uani 1 1 d . .
H3A H 0.4920 0.6480 0.2783 0.029 Uiso 1 1 calc R U
C4 C 0.2691(5) 0.7023(4) 0.3923(3) 0.0246(7) Uani 1 1 d . .
H4A H 0.2327 0.8032 0.3683 0.030 Uiso 1 1 calc R U
C5 C 0.1677(4) 0.6538(3) 0.4777(3) 0.0220(7) Uani 1 1 d . .
H5A H 0.0604 0.7172 0.5124 0.026 Uiso 1 1 calc R U
C6 C 0.2324(4) 0.5032(3) 0.5113(2) 0.0199(6) Uani 1 1 d . .
C7 C 0.0244(4) 0.4526(4) 0.6782(3) 0.0230(7) Uani 1 1 d . .
H7A H 0.0114 0.3628 0.7204 0.028 Uiso 1 1 calc R U
H7B H -0.0861 0.5086 0.6508 0.028 Uiso 1 1 calc R U
C8 C 0.0479(4) 0.5404(4) 0.7448(3) 0.0217(7) Uani 1 1 d . .
H8A H 0.1574 0.4841 0.7730 0.026 Uiso 1 1 calc R U
H8B H 0.0616 0.6300 0.7027 0.026 Uiso 1 1 calc R U
C9 C -0.1106(4) 0.5788(4) 0.8319(3) 0.0233(7) Uani 1 1 d . .
H9A H -0.1176 0.4892 0.8772 0.028 Uiso 1 1 calc R U
H9B H -0.2210 0.6268 0.8037 0.028 Uiso 1 1 calc R U
C10 C -0.0984(5) 0.6786(4) 0.8947(3) 0.0257(7) Uani 1 1 d . .
H10A H -0.0012 0.6247 0.9336 0.031 Uiso 1 1 calc R U
H10B H -0.0696 0.7600 0.8481 0.031 Uiso 1 1 calc R U
C11 C -0.2731(5) 0.7375(4) 0.9690(3) 0.0284(8) Uani 1 1 d . .
H11A H -0.3707 0.7892 0.9302 0.034 Uiso 1 1 calc R U
H11B H -0.3003 0.6562 1.0166 0.034 Uiso 1 1 calc R U
N4 N -0.2642(4) 0.8364(3) 1.0281(2) 0.0261(6) Uani 1 1 d . .
N5 N -0.2565(4) 0.7944(3) 1.1283(2) 0.0272(7) Uani 1 1 d . .
N6 N -0.2482(4) 0.9005(3) 1.1632(2) 0.0250(6) Uani 1 1 d . .
C12 C -0.2592(4) 0.9709(4) 0.9962(3) 0.0249(7) Uani 1 1 d . .
C13 C -0.2630(5) 1.0628(4) 0.9017(3) 0.0303(8) Uani 1 1 d . .
H13A H -0.2697 1.0347 0.8419 0.036 Uiso 1 1 calc R U
C14 C -0.2565(6) 1.1948(5) 0.9009(3) 0.0354(9) Uani 1 1 d . .
H14A H -0.2563 1.2594 0.8383 0.042 Uiso 1 1 calc R U
C15 C -0.2500(6) 1.2382(5) 0.9892(3) 0.0380(10) Uani 1 1 d . .
H15A H -0.2484 1.3321 0.9847 0.046 Uiso 1 1 calc R U
C16 C -0.2458(5) 1.1495(4) 1.0823(3) 0.0307(8) Uani 1 1 d . .
H16A H -0.2406 1.1794 1.1417 0.037 Uiso 1 1 calc R U
C17 C -0.2498(5) 1.0137(4) 1.0844(3) 0.0234(7) Uani 1 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
H H 0.0000 0.0000
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
N N 0.0076 0.0040
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
Cu Cu 0.2913 1.4803
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
I I -0.3071 2.1212
'XDISP Program in WinGX S.Brennan & P.L.Cowan Rev.Sci.Instrum.63,850 1992'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 Cu1 I1 124.28(8) . .
N1 Cu1 Cu1 102.08(8) . 2_656
I1 Cu1 Cu1 131.76(2) . 2_656
N1 Cu1 I2 101.65(8) . .
I1 Cu1 I2 112.097(18) . .
Cu1 Cu1 I2 65.181(19) 2_656 .
N1 Cu1 Cu2 143.22(8) . 2_656
I1 Cu1 Cu2 58.332(13) . 2_656
Cu1 Cu1 Cu2 77.11(2) 2_656 2_656
I2 Cu1 Cu2 110.660(18) . 2_656
N1 Cu1 I2 90.18(8) . 2_656
I1 Cu1 I2 105.050(17) . 2_656
Cu1 Cu1 I2 58.281(18) 2_656 2_656
I2 Cu1 I2 123.461(17) . 2_656
Cu2 Cu1 I2 57.603(14) 2_656 2_656
N6 Cu2 N2 114.11(11) 2_567 .
N6 Cu2 I1 111.43(9) 2_567 2_656
N2 Cu2 I1 119.87(8) . 2_656
N6 Cu2 I2 100.06(9) 2_567 .
N2 Cu2 I2 101.34(8) . .
I1 Cu2 I2 107.143(16) 2_656 .
N6 Cu2 Cu1 147.70(8) 2_567 2_656
N2 Cu2 Cu1 96.56(8) . 2_656
I1 Cu2 Cu1 56.085(13) 2_656 2_656
I2 Cu2 Cu1 62.375(14) . 2_656
Cu1 I1 Cu2 65.584(15) . 2_656
Cu1 I2 Cu2 77.489(14) . .
Cu1 I2 Cu1 56.539(17) . 2_656
Cu2 I2 Cu1 60.020(13) . 2_656
N2 N1 C1 108.6(2) . .
N2 N1 Cu1 120.3(2) . .
C1 N1 Cu1 130.3(2) . .
N1 N2 N3 108.5(3) . .
N1 N2 Cu2 120.0(2) . .
N3 N2 Cu2 131.5(2) . .
N2 N3 C6 110.1(2) . .
N2 N3 C7 120.4(3) . .
C6 N3 C7 129.3(3) . .
N1 C1 C6 108.4(3) . .
N1 C1 C2 129.8(3) . .
C6 C1 C2 121.8(3) . .
C3 C2 C1 116.5(3) . .
C3 C2 H2A 121.7 . .
C1 C2 H2A 121.7 . .
C2 C3 C4 121.4(3) . .
C2 C3 H3A 119.3 . .
C4 C3 H3A 119.3 . .
C5 C4 C3 122.8(3) . .
C5 C4 H4A 118.6 . .
C3 C4 H4A 118.6 . .
C4 C5 C6 115.8(3) . .
C4 C5 H5A 122.1 . .
C6 C5 H5A 122.1 . .
N3 C6 C1 104.5(3) . .
N3 C6 C5 133.9(3) . .
C1 C6 C5 121.7(3) . .
N3 C7 C8 111.9(3) . .
N3 C7 H7A 109.2 . .
C8 C7 H7A 109.2 . .
N3 C7 H7B 109.2 . .
C8 C7 H7B 109.2 . .
H7A C7 H7B 107.9 . .
C9 C8 C7 110.9(3) . .
C9 C8 H8A 109.5 . .
C7 C8 H8A 109.5 . .
C9 C8 H8B 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 108.1 . .
C8 C9 C10 112.0(3) . .
C8 C9 H9A 109.2 . .
C10 C9 H9A 109.2 . .
C8 C9 H9B 109.2 . .
C10 C9 H9B 109.2 . .
H9A C9 H9B 107.9 . .
C11 C10 C9 110.9(3) . .
C11 C10 H10A 109.5 . .
C9 C10 H10A 109.5 . .
C11 C10 H10B 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 108.0 . .
N4 C11 C10 111.4(3) . .
N4 C11 H11A 109.4 . .
C10 C11 H11A 109.4 . .
N4 C11 H11B 109.4 . .
C10 C11 H11B 109.4 . .
H11A C11 H11B 108.0 . .
N5 N4 C12 111.2(3) . .
N5 N4 C11 119.7(3) . .
C12 N4 C11 129.0(3) . .
N6 N5 N4 108.0(3) . .
N5 N6 C17 109.1(3) . .
N5 N6 Cu2 123.8(2) . 2_567
C17 N6 Cu2 125.7(2) . 2_567
N4 C12 C17 104.4(3) . .
N4 C12 C13 134.0(3) . .
C17 C12 C13 121.6(3) . .
C14 C13 C12 116.1(3) . .
C14 C13 H13A 122.0 . .
C12 C13 H13A 122.0 . .
C13 C14 C15 122.3(4) . .
C13 C14 H14A 118.8 . .
C15 C14 H14A 118.8 . .
C16 C15 C14 122.4(4) . .
C16 C15 H15A 118.8 . .
C14 C15 H15A 118.8 . .
C15 C16 C17 116.2(4) . .
C15 C16 H16A 121.9 . .
C17 C16 H16A 121.9 . .
N6 C17 C16 131.3(3) . .
N6 C17 C12 107.2(3) . .
C16 C17 C12 121.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.016(3) .
Cu1 I1 2.5332(5) .
Cu1 Cu1 2.6133(9) 2_656
Cu1 I2 2.6645(5) .
Cu1 Cu2 2.7796(6) 2_656
Cu1 I2 2.8431(5) 2_656
Cu2 N6 2.037(3) 2_567
Cu2 N2 2.046(3) .
Cu2 I1 2.5980(5) 2_656
Cu2 I2 2.7095(5) .
Cu2 Cu1 2.7796(6) 2_656
I1 Cu2 2.5981(5) 2_656
I2 Cu1 2.8431(5) 2_656
N1 N2 1.316(4) .
N1 C1 1.366(4) .
N2 N3 1.354(4) .
N3 C6 1.362(4) .
N3 C7 1.466(4) .
C1 C6 1.395(4) .
C1 C2 1.399(5) .
C2 C3 1.377(5) .
C2 H2A 0.9500 .
C3 C4 1.420(5) .
C3 H3A 0.9500 .
C4 C5 1.364(5) .
C4 H4A 0.9500 .
C5 C6 1.415(4) .
C5 H5A 0.9500 .
C7 C8 1.514(4) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.513(4) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.525(5) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C11 1.524(5) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 N4 1.467(4) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
N4 N5 1.349(4) .
N4 C12 1.351(5) .
N5 N6 1.312(4) .
N6 C17 1.380(5) .
N6 Cu2 2.037(3) 2_567
C12 C17 1.407(5) .
C12 C13 1.407(5) .
C13 C14 1.365(6) .
C13 H13A 0.9500 .
C14 C15 1.402(6) .
C14 H14A 0.9500 .
C15 C16 1.378(6) .
C15 H15A 0.9500 .
C16 C17 1.392(5) .
C16 H16A 0.9500 .
